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Title: Bandgap calculations and trends of organometal halide perovskites

Abstract

Energy production from the Sun requires a stable efficient light absorber. Promising candidates in this respect are organometal perovskites (ABX{sub 3}), which have been intensely investigated during the last years. Here, we have performed electronic structure calculations of 240 perovskites composed of Cs, CH{sub 3}NH{sub 3}, and HC(NH{sub 2}){sub 2} as A-cation, Sn and Pb as B-ion, and a combination of Cl, Br, and I as anions. The calculated gaps span over a region from 0.5 to 5.0 eV. In addition, the trends over bandgaps have been investigated: the bandgap increases with an increase of the electronegativities of the constituent species, while it reduces with an increase of the lattice constants of the system.

Authors:
; ;  [1];  [1];  [2]
  1. Center for Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, DK 2800 Kgs. Lyngby (Denmark)
  2. (Denmark)
Publication Date:
OSTI Identifier:
22303555
Resource Type:
Journal Article
Resource Relation:
Journal Name: APL Materials; Journal Volume: 2; Journal Issue: 8; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANIONS; BORON IONS; CATIONS; ELECTRONEGATIVITY; ELECTRONIC STRUCTURE; HALIDES; LATTICE PARAMETERS; PEROVSKITES

Citation Formats

Castelli, Ivano E., E-mail: ivca@fysik.dtu.dk, Thygesen, Kristian S., Jacobsen, Karsten W., García-Lastra, Juan María, and Department of Energy Conversion and Storage, Technical University of Denmark, DK 4000 Roskilde. Bandgap calculations and trends of organometal halide perovskites. United States: N. p., 2014. Web. doi:10.1063/1.4893495.
Castelli, Ivano E., E-mail: ivca@fysik.dtu.dk, Thygesen, Kristian S., Jacobsen, Karsten W., García-Lastra, Juan María, & Department of Energy Conversion and Storage, Technical University of Denmark, DK 4000 Roskilde. Bandgap calculations and trends of organometal halide perovskites. United States. doi:10.1063/1.4893495.
Castelli, Ivano E., E-mail: ivca@fysik.dtu.dk, Thygesen, Kristian S., Jacobsen, Karsten W., García-Lastra, Juan María, and Department of Energy Conversion and Storage, Technical University of Denmark, DK 4000 Roskilde. Fri . "Bandgap calculations and trends of organometal halide perovskites". United States. doi:10.1063/1.4893495.
@article{osti_22303555,
title = {Bandgap calculations and trends of organometal halide perovskites},
author = {Castelli, Ivano E., E-mail: ivca@fysik.dtu.dk and Thygesen, Kristian S. and Jacobsen, Karsten W. and García-Lastra, Juan María and Department of Energy Conversion and Storage, Technical University of Denmark, DK 4000 Roskilde},
abstractNote = {Energy production from the Sun requires a stable efficient light absorber. Promising candidates in this respect are organometal perovskites (ABX{sub 3}), which have been intensely investigated during the last years. Here, we have performed electronic structure calculations of 240 perovskites composed of Cs, CH{sub 3}NH{sub 3}, and HC(NH{sub 2}){sub 2} as A-cation, Sn and Pb as B-ion, and a combination of Cl, Br, and I as anions. The calculated gaps span over a region from 0.5 to 5.0 eV. In addition, the trends over bandgaps have been investigated: the bandgap increases with an increase of the electronegativities of the constituent species, while it reduces with an increase of the lattice constants of the system.},
doi = {10.1063/1.4893495},
journal = {APL Materials},
number = 8,
volume = 2,
place = {United States},
year = {Fri Aug 01 00:00:00 EDT 2014},
month = {Fri Aug 01 00:00:00 EDT 2014}
}